(2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C26H28N2O13S — CID 134332437

About (2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 134332437) has the molecular formula C26H28N2O13S and a molecular weight of 608.58 g/mol. Its IUPAC name is (2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 134332437
• Molecular Formula: C26H28N2O13S
• Molecular Weight: 608.58 g/mol
• Exact Mass: 608.13
• IUPAC Name: (2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COc1ccc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C26H28N2O13S/c1-11(29)27-14-6-4-5-13-18(14)24(34)28(23(13)33)15(10-42(3,37)38)12-7-8-16(39-2)17(9-12)40-26-21(32)19(30)20(31)22(41-26)25(35)36/h4-9,15,19-22,26,30-32H,10H2,1-3H3,(H,27,29)(H,35,36)/t15-,19+,20?,21?,22+,26-/m1/s1
• InChIKey: IHODEIGSZXAFEQ-QKNMUATQSA-N
• XLogP: -0.69
• TPSA: 226.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.58
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 134332437) is (2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1ccc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O.

What is the InChIKey of (2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is IHODEIGSZXAFEQ-QKNMUATQSA-N. The full InChI is InChI=1S/C26H28N2O13S/c1-11(29)27-14-6-4-5-13-18(14)24(34)28(23(13)33)15(10-42(3,37)38)12-7-8-16(39-2)17(9-12)40-26-21(32)19(30)20(31)22(41-26)25(35)36/h4-9,15,19-22,26,30-32H,10H2,1-3H3,(H,27,29)(H,35,36)/t15-,19+,20?,21?,22+,26-/m1/s1.

What are the key properties of (2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 608.58 g/mol, XLogP of -0.69, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 134332437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).